[(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium

C20H17F2N4O+ — CID 7307232

IUPAC[(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
SMILESN#C[C@@H]1C(=[NH2+])C(C#N)(C#N)[C@H](c2ccccc2OC(F)F)[C@H]2CCCC=C12
InChIInChI=1S/C20H16F2N4O/c21-19(22)27-16-8-4-3-7-14(16)17-13-6-2-1-5-12(13)15(9-23)18(26)20(17,10-24)11-25/h3-5,7-8,13,15,17,19,26H,1-2,6H2/p+1/t13-,15-,17-/m0/s1
InChIKeyNONXNFXFQTYTEL-QRTARXTBSA-O
MW367.38 g/mol
LogP2.49
Rot. Bonds3

About [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium

[(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium (PubChem CID 7307232) has the molecular formula C20H17F2N4O+ and a molecular weight of 367.38 g/mol. Its IUPAC name is [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium.

Molecular Properties

Compound Name[(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
PubChem CID7307232
Molecular FormulaC20H17F2N4O+
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name[(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
SMILESN#C[C@@H]1C(=[NH2+])C(C#N)(C#N)[C@H](c2ccccc2OC(F)F)[C@H]2CCCC=C12
InChIInChI=1S/C20H16F2N4O/c21-19(22)27-16-8-4-3-7-14(16)17-13-6-2-1-5-12(13)15(9-23)18(26)20(17,10-24)11-25/h3-5,7-8,13,15,17,19,26H,1-2,6H2/p+1/t13-,15-,17-/m0/s1
InChIKeyNONXNFXFQTYTEL-QRTARXTBSA-O
XLogP2.49
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,4S,4aR)-4-(4-chlorophenyl)-1,3,3-tricyano-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
CID 7307905
[(1R,4S,4aS)-1,3,3-tricyano-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium
CID 7223781
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
ethyl 6-amino-5,7,7-tricyano-8-[2-(difluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 5258774
(4R,4aR)-2-amino-4-[2-(trifluoromethyl)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1244032
ethyl (1S,2R,4S,8aS)-2,4-dicyano-3-imino-1-naphthalen-1-yl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11890015
(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11860351
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201
(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 998007
(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236481

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The IUPAC name of [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium (CID 7307232) is [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium.
What is the SMILES notation for [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The canonical SMILES for [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium is N#C[C@@H]1C(=[NH2+])C(C#N)(C#N)[C@H](c2ccccc2OC(F)F)[C@H]2CCCC=C12.
What is the InChIKey of [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
The InChIKey is NONXNFXFQTYTEL-QRTARXTBSA-O. The full InChI is InChI=1S/C20H16F2N4O/c21-19(22)27-16-8-4-3-7-14(16)17-13-6-2-1-5-12(13)15(9-23)18(26)20(17,10-24)11-25/h3-5,7-8,13,15,17,19,26H,1-2,6H2/p+1/t13-,15-,17-/m0/s1.
What are the key properties of [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium?
[(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium has a molecular weight of 367.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,4aR)-1,3,3-tricyano-4-[2-(difluoromethoxy)phenyl]-1,4,4a,5,6,7-hexahydronaphthalen-2-ylidene]azanium is sourced from PubChem (CID 7307232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).